Materials Data on Na3TmBr6 by Materials Project
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https://www.osti.gov/servlets/purl/1750104/
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资源简介：
Na3TmBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent TmBr6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Na–Br bond distances ranging from 2.92–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.00–3.70 Å. Tm3+ is bonded to six Br1- atoms to form TmBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Tm–Br bond distances ranging from 2.76–2.79 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Na1+ and one Tm3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Tm3+ atom to form distorted corner-sharing BrNa3Tm trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Tm3+ atom.
提供机构：
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
创建时间：
2020-12-30
